ID: ALA3323541

Max Phase: Preclinical

Molecular Formula: C14H14N6O2S2

Molecular Weight: 362.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nn1c(Cc2cccs2)nn(CC(=O)N/N=C/c2cccs2)c1=O

Standard InChI:  InChI=1S/C14H14N6O2S2/c15-20-12(7-10-3-1-5-23-10)18-19(14(20)22)9-13(21)17-16-8-11-4-2-6-24-11/h1-6,8H,7,9,15H2,(H,17,21)/b16-8+

Standard InChI Key:  BZWMZMYYPPLEBZ-LZYBPNLTSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 362.44

Molecular Weight (Monoisotopic): 362.0620

AlogP: 0.62

#Rotatable Bonds: 6

Polar Surface Area: 107.30

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.62

CX Basic pKa: 2.31

CX LogP: 1.84

CX LogD: 1.84

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.38

Np Likeness Score: -2.79

References

1. Ünver Y, Sancak K, Çelik F, Birinci E, Küçük M, Soylu S, Burnaz NA..  (2014)  New thiophene-1,2,4-triazole-5(3)-ones: highly bioactive thiosemicarbazides, structures of Schiff bases and triazole-thiols.,  84  [PMID:25063946] [10.1016/j.ejmech.2014.01.014]

Source

Source(1):

• Scientific Literature